1-Isobutylpyrazole-4-boronic acid pinacol ester

Inquiry

Molecular Formula:

C13H23BN2O2

Molecular Weight:

250.15

CAS Number:

827614-66-4

Catalog Number:

827614-66-4

Product Information

Molecular Formula:

C13H23BN2O2

Molecular Weight:

250.15

Description

1-Isobutylpyrazole-4-boronic acid pinacol ester is a crucial compound utilized in the synthesis of bioactive molecules. It's particularly significant in the production of pharmaceuticals targeting cancer treatment, due to its ability to interfere with certain crucial cellular processes in cancer cells.

Synonyms

1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole,1-Isobutyl-pyrazole-4-boronic acid pinacol ester

IUPAC Name

1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(C)C

InChI

InChI=1S/C13H23BN2O2/c1-10(2)8-16-9-11(7-15-16)14-17-12(3,4)13(5,6)18-14/h7,9-10H,8H2,1-6H3

InChI Key

YMEBZRNYQBODKB-UHFFFAOYSA-N

Boiling Point

248-249 °C (lit.)

Flash Point

116.6 °F

Purity

95%

Density

1.003 g/mL at 25 °C (lit.)

Refractive Index

n20/D 1.4740 (lit.)

Safety Information

Hazards

H226 - H315 - H319

Precautionary Statement

P210 - P302 + P352 - P305 + P351 + P338

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

250.1852581 g/mol

Monoisotopic Mass

250.1852581 g/mol

Topological Polar Surface Area

36.3Å²

Heavy Atom Count

Formal Charge

Complexity

291

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
WO-2022036188-A1	Phd inhibitor compounds, compositions, and methods of use	2020-08-14
WO-2021210650-A1	Aryl or heteroaryl derivative	2020-04-16
WO-2019238633-A1	New isoxazolyl ether derivatives as gaba a alpha5 pam	2018-06-13
TW-202016106-A	Novel isoxazolate derivatives as GABA-AÎ±5 forward ectopic regulator (PAM)	2018-06-13
AU-2019286312-A1	New isoxazolyl ether derivatives as GABA A alpha5 PAM	2018-06-13
BR-112020025355-A2	ISOXAZOLYL ETHER DERIVATIVES AS GABA A ALPHA5 PAM	2018-06-13
CN-112424196-A	Novel isoxazolyl ether derivatives as GABAA alpha 5 PAM	2018-06-13
EP-3807269-A1	New isoxazolyl ether derivatives as gaba a alpha5 pam	2018-06-13
KR-20210021019-A	Isoxazolyl ether derivatives as GABA A Î±5 PAM	2018-06-13
US-2021094945-A1	New isoxazolyl ether derivatives as gaba a alpha5 pam	2018-06-13

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